TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.010 | 2.465 eV |
| ▸ | S2 | — | 0.414 | 3.359 eV |
| ▸ | S3 | — | 0.056 | 3.968 eV |
| ▸ | S4 | — | 0.156 | 4.149 eV |
| ▸ | S5 | — | 0.031 | 4.330 eV |
| ▸ | S6 | — | 0.037 | 4.555 eV |
| ▸ | S7 | — | 0.056 | 4.604 eV |
| ▸ | S8 | — | 0.027 | 4.846 eV |
| ▸ | S9 | — | 0.122 | 5.013 eV |
| ▸ | S10 | — | 0.100 | 5.230 eV |
| ▸ | S11 | — | 0.054 | 5.478 eV |
| ▸ | S12 | — | 0.023 | 5.685 eV |
| ▸ | S13 | — | 0.091 | 5.893 eV |
| ▸ | S14 | — | 0.404 | 5.903 eV |
| ▸ | S15 | — | 0.829 | 5.998 eV |
| ▸ | S16 | — | 0.025 | 6.184 eV |
| ▸ | S17 | — | 0.039 | 6.257 eV |
| ▸ | S18 | — | 0.061 | 6.350 eV |
| ▸ | S19 | — | 0.226 | 6.417 eV |
| ▸ | S20 | — | 0.282 | 6.477 eV |
| ▸ | S21 | — | 0.171 | 6.524 eV |
| ▸ | S22 | — | 0.023 | 6.534 eV |
| ▸ | S23 | — | 0.050 | 6.590 eV |
| ▸ | S24 | — | 0.062 | 6.634 eV |
| ▸ | S25 | — | 0.140 | 6.693 eV |
| ▸ | S26 | — | 0.025 | 6.767 eV |
| ▸ | S27 | — | 0.036 | 6.824 eV |
| ▸ | S28 | — | 0.005 | 6.860 eV |
| ▸ | S29 | — | 0.033 | 6.880 eV |
| ▸ | S30 | — | 0.057 | 6.955 eV |
| ▸ | S31 | — | 0.325 | 6.998 eV |
| ▸ | S32 | — | 0.025 | 7.037 eV |
| ▸ | S33 | — | 0.192 | 7.083 eV |
| ▸ | S34 | — | 0.027 | 7.140 eV |
| ▸ | S35 | — | 0.007 | 7.219 eV |
| ▸ | S36 | — | 0.240 | 7.254 eV |
| ▸ | S37 | — | 0.054 | 7.314 eV |
| ▸ | S38 | — | 0.090 | 7.346 eV |
| ▸ | S39 | — | 0.059 | 7.354 eV |
| ▸ | S40 | — | 0.045 | 7.390 eV |
| ▸ | S41 | — | 0.006 | 7.442 eV |
| ▸ | S42 | — | 0.105 | 7.483 eV |
| ▸ | S43 | — | 0.052 | 7.527 eV |
| ▸ | S44 | — | 0.033 | 7.532 eV |
| ▸ | S45 | — | 0.067 | 7.547 eV |
| ▸ | S46 | — | 0.190 | 7.635 eV |
| ▸ | S47 | — | 0.101 | 7.656 eV |
| ▸ | S48 | — | 0.176 | 7.686 eV |
| ▸ | S49 | — | 0.035 | 7.698 eV |
| ▸ | S50 | — | 0.011 | 7.764 eV |
| ▸ | S51 | — | 0.006 | 7.821 eV |
| ▸ | S52 | — | 0.014 | 7.843 eV |
| ▸ | S53 | — | 0.000 | 7.865 eV |
| ▸ | S54 | — | 0.028 | 7.916 eV |
| ▸ | S55 | — | 0.003 | 7.943 eV |
| ▸ | S56 | — | 0.006 | 7.985 eV |
| ▸ | S57 | — | 0.034 | 8.012 eV |
| ▸ | S58 | — | 0.012 | 8.046 eV |
| ▸ | S59 | — | 0.005 | 8.054 eV |
| ▸ | S60 | — | 0.005 | 8.083 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23438.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:39:25
Added 2026-09-10 19:52:33
Legacy ID None
System
Full Name 3-(Azulen-1-ylmethylidene)-1H-indol-2-one
Short Name 3-(Azulen-1-ylmethylidene)-1H-indol-2-one
PubChem CID 57390079
Formula C19H13NO
Mass 271.3 u
Point Group C1
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1280 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix